(Z)-2-cyano-3-[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C24H24N4O5S2 — CID 170913469

About (Z)-2-cyano-3-[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170913469) has the molecular formula C24H24N4O5S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 170913469
• Molecular Formula: C24H24N4O5S2
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.12
• IUPAC Name: (Z)-2-cyano-3-[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: Cc1ccc(OCCCOc2ccc(/C=C(/C#N)C(=O)Nc3nnc(S(C)(=O)=O)s3)cc2)cc1C
• InChI: InChI=1S/C24H24N4O5S2/c1-16-5-8-21(13-17(16)2)33-12-4-11-32-20-9-6-18(7-10-20)14-19(15-25)22(29)26-23-27-28-24(34-23)35(3,30)31/h5-10,13-14H,4,11-12H2,1-3H3,(H,26,27,29)/b19-14-
• InChIKey: QDABNEFIPBWPPZ-RGEXLXHISA-N
• XLogP: 3.95
• TPSA: 131.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170913469) is (Z)-2-cyano-3-[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is Cc1ccc(OCCCOc2ccc(/C=C(/C#N)C(=O)Nc3nnc(S(C)(=O)=O)s3)cc2)cc1C.

What is the InChIKey of (Z)-2-cyano-3-[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The InChIKey is QDABNEFIPBWPPZ-RGEXLXHISA-N. The full InChI is InChI=1S/C24H24N4O5S2/c1-16-5-8-21(13-17(16)2)33-12-4-11-32-20-9-6-18(7-10-20)14-19(15-25)22(29)26-23-27-28-24(34-23)35(3,30)31/h5-10,13-14H,4,11-12H2,1-3H3,(H,26,27,29)/b19-14-.

What are the key properties of (Z)-2-cyano-3-[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

(Z)-2-cyano-3-[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 512.61 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170913469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).